1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine

• ChemBase编号: 828507
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C1(c2cc(F)ccc2)(CN2CCN(CCn3cncc3)CC2)COCC1
• Canonical SMILES: Fc1cccc(c1)C1(COCC1)CN1CCN(CC1)CCn1cncc1
• InChI: InChI=1S/C20H27FN4O/c21-19-3-1-2-18(14-19)20(4-13-26-16-20)15-24-10-7-23(8-11-24)9-12-25-6-5-22-17-25/h1-3,5-6,14,17H,4,7-13,15-16H2
• InChIKey: LJLFPWYTUWQVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)oxolan-3-yl]methyl}-4-[2-(imidazol-1-yl)ethyl]piperazine
• 别名: 1-{[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}-4-[2-(1H-imidazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2523336
• LogD (pH = 7.4): 0.8525354
• Log P: 1.7318484
• 摩尔折射率: 101.2267 cm^3
• 极化性: 38.774544 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6